3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C37H46N8O — CID 122689896

About 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 122689896) has the molecular formula C37H46N8O and a molecular weight of 618.83 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• PubChem CID: 122689896
• Molecular Formula: C37H46N8O
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.38
• IUPAC Name: 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C5CCN(C)CC5)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C37H46N8O/c1-26-36(42(3)40-39-26)29-23-34-35(38-25-29)32-10-9-31(44-19-17-43(18-20-44)30-11-15-41(2)16-12-30)24-33(32)45(34)37(27-7-5-4-6-8-27)28-13-21-46-22-14-28/h4-10,23-25,28,30,37H,11-22H2,1-3H3/t37-/m1/s1
• InChIKey: IOTVFTJOYLWIQI-DIPNUNPCSA-N
• XLogP: 5.53
• TPSA: 67.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 122689896) is 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C5CCN(C)CC5)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The InChIKey is IOTVFTJOYLWIQI-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H46N8O/c1-26-36(42(3)40-39-26)29-23-34-35(38-25-29)32-10-9-31(44-19-17-43(18-20-44)30-11-15-41(2)16-12-30)24-33(32)45(34)37(27-7-5-4-6-8-27)28-13-21-46-22-14-28/h4-10,23-25,28,30,37H,11-22H2,1-3H3/t37-/m1/s1.

What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 618.83 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyltriazol-4-yl)-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 122689896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).